REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3n74_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSLEGKVALI TGAGSGFGEG MAKRFAKGGA KVVIVDRDKA GAERVAGEIG DATA SEQUENCE DAALAVAADI SKEADVDAAV EAALSKFGKV DILVNNAGIG HKPQNAELVE DATA SEQUENCE PEEFDRIVGV NVRGVYLMTS KLIPHFKENG AKGQECVILN VASTGAGRPR DATA SEQUENCE PNLAWYNATK GWVVSVTKAL AIELAPAKIR VVALNPVXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXIPMGRLLK PDDLAEAAAF LCSPQASMIT GVALDVDGGR DATA SEQUENCE SI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 S N 0.725 116.391 115.700 -0.056 0.000 3.152 2 S HA 0.604 5.072 4.470 -0.003 0.000 0.173 2 S C 1.215 175.744 174.600 -0.119 0.000 0.751 2 S CA 0.727 58.879 58.200 -0.080 0.000 0.933 2 S CB 0.205 63.367 63.200 -0.063 0.000 0.877 2 S HN 0.885 nan 8.310 nan 0.000 0.766 3 L N 1.708 122.851 121.223 -0.134 0.000 2.592 3 L HA 0.285 4.623 4.340 -0.003 0.000 0.227 3 L C -0.472 176.329 176.870 -0.116 0.000 1.127 3 L CA 0.168 54.906 54.840 -0.169 0.000 0.884 3 L CB -0.382 41.528 42.059 -0.249 0.000 1.065 3 L HN 0.228 nan 8.230 nan 0.000 0.457 4 E N 0.754 120.905 120.200 -0.082 0.000 2.415 4 E HA 0.258 4.606 4.350 -0.003 0.000 0.263 4 E C 1.191 177.754 176.600 -0.062 0.000 0.995 4 E CA 1.001 57.365 56.400 -0.060 0.000 0.915 4 E CB 0.363 30.038 29.700 -0.042 0.000 0.951 4 E HN 0.281 nan 8.360 nan 0.000 0.449 5 G N 2.211 110.977 108.800 -0.057 0.000 2.225 5 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.254 5 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.254 5 G C 0.068 174.931 174.900 -0.062 0.000 0.988 5 G CA -0.046 45.025 45.100 -0.050 0.000 0.625 5 G HN 0.322 nan 8.290 nan 0.000 0.527 6 K N 0.395 120.744 120.400 -0.085 0.000 2.118 6 K HA 0.648 4.966 4.320 -0.003 0.000 0.264 6 K C 0.079 176.619 176.600 -0.100 0.000 1.000 6 K CA -0.467 55.767 56.287 -0.088 0.000 0.929 6 K CB 2.170 34.598 32.500 -0.119 0.000 1.021 6 K HN 0.196 nan 8.250 nan 0.000 0.463 7 V N 1.300 121.177 119.914 -0.062 0.000 2.448 7 V HA 0.496 4.614 4.120 -0.003 0.000 0.295 7 V C -0.359 175.755 176.094 0.033 0.000 1.025 7 V CA -1.049 61.203 62.300 -0.080 0.000 0.859 7 V CB 1.469 33.274 31.823 -0.030 0.000 0.988 7 V HN 0.830 nan 8.190 nan 0.000 0.431 8 A N 5.366 128.221 122.820 0.059 0.000 2.318 8 A HA 0.837 5.155 4.320 -0.003 0.000 0.317 8 A C -0.952 176.719 177.584 0.146 0.000 1.159 8 A CA -0.511 51.627 52.037 0.168 0.000 0.799 8 A CB 1.160 20.367 19.000 0.345 0.000 1.194 8 A HN 0.904 nan 8.150 nan 0.000 0.479 9 L N 3.812 125.135 121.223 0.166 0.000 2.282 9 L HA 0.713 5.051 4.340 -0.003 0.000 0.288 9 L C -1.217 175.715 176.870 0.102 0.000 1.033 9 L CA -0.532 54.385 54.840 0.129 0.000 0.807 9 L CB 0.648 42.782 42.059 0.124 0.000 1.209 9 L HN 0.636 nan 8.230 nan 0.000 0.423 10 I N 4.265 124.871 120.570 0.058 0.000 2.447 10 I HA 0.302 4.470 4.170 -0.003 0.000 0.287 10 I C 0.206 176.337 176.117 0.023 0.000 1.023 10 I CA -0.537 60.775 61.300 0.020 0.000 1.083 10 I CB 2.155 40.124 38.000 -0.053 0.000 1.245 10 I HN 0.579 nan 8.210 nan 0.000 0.434 11 T N 1.228 115.801 114.554 0.031 0.000 2.899 11 T HA 0.484 4.832 4.350 -0.003 0.000 0.284 11 T C 1.111 175.828 174.700 0.029 0.000 1.004 11 T CA 0.111 62.229 62.100 0.031 0.000 1.043 11 T CB 1.541 70.431 68.868 0.037 0.000 1.013 11 T HN 1.060 nan 8.240 nan 0.000 0.518 12 G N 0.449 109.265 108.800 0.027 0.000 2.321 12 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.287 12 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.287 12 G C 0.771 175.682 174.900 0.019 0.000 1.018 12 G CA 0.162 45.278 45.100 0.026 0.000 0.855 12 G HN 1.541 nan 8.290 nan 0.000 0.507 13 A N -0.485 122.342 122.820 0.011 0.000 2.238 13 A HA 0.542 4.860 4.320 -0.003 0.000 0.208 13 A C 2.244 179.828 177.584 -0.000 0.000 1.177 13 A CA 1.617 53.654 52.037 -0.000 0.000 0.804 13 A CB -0.027 18.971 19.000 -0.004 0.000 0.823 13 A HN 1.427 nan 8.150 nan 0.000 0.482 14 G N -0.499 108.302 108.800 0.002 0.000 2.985 14 G HA2 0.359 4.317 3.960 -0.003 0.000 0.209 14 G HA3 0.359 4.317 3.960 -0.003 0.000 0.209 14 G C 0.407 175.301 174.900 -0.010 0.000 1.165 14 G CA 0.879 45.978 45.100 -0.002 0.000 0.776 14 G HN 1.132 nan 8.290 nan 0.000 0.541 15 S N -2.987 112.704 115.700 -0.015 0.000 2.656 15 S HA 0.606 5.074 4.470 -0.003 0.000 0.265 15 S C 0.512 175.086 174.600 -0.044 0.000 1.110 15 S CA 0.345 58.526 58.200 -0.031 0.000 0.821 15 S CB 0.945 64.121 63.200 -0.040 0.000 1.099 15 S HN 1.791 nan 8.310 nan 0.000 0.471 16 G N 1.123 109.872 108.800 -0.086 0.000 2.614 16 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.303 16 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.303 16 G C 0.441 175.294 174.900 -0.078 0.000 1.270 16 G CA 0.823 45.818 45.100 -0.175 0.000 0.988 16 G HN 1.190 nan 8.290 nan 0.000 0.551 17 F N 1.989 121.931 119.950 -0.013 0.000 2.126 17 F HA 0.024 4.549 4.527 -0.004 0.000 0.299 17 F C 3.035 178.806 175.800 -0.049 0.000 1.096 17 F CA 2.046 60.033 58.000 -0.021 0.000 1.255 17 F CB -1.234 37.763 39.000 -0.005 0.000 0.997 17 F HN 0.574 nan 8.300 nan 0.000 0.479 18 G N -0.755 108.130 108.800 0.141 0.000 2.418 18 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.217 18 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.217 18 G C 1.603 176.493 174.900 -0.017 0.000 1.158 18 G CA 0.911 46.030 45.100 0.033 0.000 0.771 18 G HN 0.433 nan 8.290 nan 0.000 0.545 19 E N 0.336 120.536 120.200 0.000 0.000 2.077 19 E HA -0.030 4.318 4.350 -0.003 0.000 0.193 19 E C 2.647 179.240 176.600 -0.011 0.000 0.989 19 E CA 1.089 57.482 56.400 -0.011 0.000 0.800 19 E CB -0.608 29.088 29.700 -0.007 0.000 0.746 19 E HN 0.294 nan 8.360 nan 0.000 0.452 20 G N 1.075 109.887 108.800 0.020 0.000 2.446 20 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.217 20 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.217 20 G C 1.601 176.490 174.900 -0.018 0.000 1.168 20 G CA 1.180 46.301 45.100 0.035 0.000 0.771 20 G HN 0.218 nan 8.290 nan 0.000 0.551 21 M N 0.653 120.193 119.600 -0.099 0.000 2.086 21 M HA 0.003 4.481 4.480 -0.003 0.000 0.261 21 M C 3.099 179.141 176.300 -0.431 0.000 1.067 21 M CA 1.396 56.490 55.300 -0.343 0.000 1.116 21 M CB -0.270 32.014 32.600 -0.527 0.000 1.348 21 M HN 0.320 nan 8.290 nan 0.000 0.407 22 A N 0.756 123.414 122.820 -0.271 0.000 1.883 22 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 22 A C 2.096 179.662 177.584 -0.030 0.000 1.186 22 A CA 1.907 53.850 52.037 -0.155 0.000 0.624 22 A CB -0.584 18.371 19.000 -0.074 0.000 0.822 22 A HN 0.460 nan 8.150 nan 0.000 0.444 23 K N -1.149 119.245 120.400 -0.010 0.000 2.097 23 K HA -0.137 4.181 4.320 -0.003 0.000 0.205 23 K C 2.324 178.968 176.600 0.074 0.000 1.050 23 K CA 1.374 57.681 56.287 0.034 0.000 0.938 23 K CB -0.140 32.377 32.500 0.028 0.000 0.718 23 K HN 0.305 nan 8.250 nan 0.000 0.442 24 R N 0.922 121.478 120.500 0.093 0.000 2.075 24 R HA -0.090 4.248 4.340 -0.003 0.000 0.232 24 R C 1.888 178.361 176.300 0.287 0.000 1.126 24 R CA 1.472 57.675 56.100 0.172 0.000 0.963 24 R CB -0.618 29.800 30.300 0.197 0.000 0.858 24 R HN 0.047 nan 8.270 nan 0.000 0.435 25 F N 0.483 120.437 119.950 0.008 0.000 2.102 25 F HA 0.032 4.556 4.527 -0.004 0.000 0.298 25 F C 2.383 178.172 175.800 -0.019 0.000 1.105 25 F CA 0.974 58.969 58.000 -0.008 0.000 1.239 25 F CB -1.361 37.632 39.000 -0.012 0.000 0.991 25 F HN 0.199 nan 8.300 nan 0.000 0.474 26 A N -0.216 122.712 122.820 0.179 0.000 1.908 26 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 26 A C 2.276 179.894 177.584 0.057 0.000 1.181 26 A CA 1.825 53.910 52.037 0.080 0.000 0.627 26 A CB -0.756 18.279 19.000 0.058 0.000 0.818 26 A HN 0.323 nan 8.150 nan 0.000 0.445 27 K N -0.901 119.541 120.400 0.069 0.000 2.147 27 K HA -0.095 4.224 4.320 -0.003 0.000 0.205 27 K C 1.765 178.386 176.600 0.035 0.000 1.049 27 K CA 0.984 57.300 56.287 0.049 0.000 0.936 27 K CB -0.346 32.187 32.500 0.055 0.000 0.722 27 K HN 0.481 nan 8.250 nan 0.000 0.446 28 G N -0.736 108.087 108.800 0.038 0.000 2.848 28 G HA2 0.065 4.023 3.960 -0.003 0.000 0.208 28 G HA3 0.065 4.023 3.960 -0.003 0.000 0.208 28 G C 0.786 175.672 174.900 -0.023 0.000 1.152 28 G CA 0.472 45.571 45.100 -0.002 0.000 0.789 28 G HN 0.420 nan 8.290 nan 0.000 0.531 29 G N -1.667 107.127 108.800 -0.011 0.000 2.159 29 G HA2 0.144 4.102 3.960 -0.003 0.000 0.227 29 G HA3 0.144 4.102 3.960 -0.003 0.000 0.227 29 G C 0.439 175.311 174.900 -0.048 0.000 0.986 29 G CA 0.163 45.248 45.100 -0.026 0.000 0.651 29 G HN 1.275 nan 8.290 nan 0.000 0.523 30 A N 0.158 122.950 122.820 -0.046 0.000 2.340 30 A HA 0.701 5.019 4.320 -0.003 0.000 0.268 30 A C 0.519 178.036 177.584 -0.111 0.000 1.100 30 A CA -0.191 51.803 52.037 -0.071 0.000 0.803 30 A CB 0.641 19.624 19.000 -0.028 0.000 1.043 30 A HN 0.178 nan 8.150 nan 0.000 0.488 31 K N 0.598 120.848 120.400 -0.249 0.000 2.144 31 K HA 0.497 4.815 4.320 -0.003 0.000 0.270 31 K C -0.301 176.099 176.600 -0.333 0.000 1.005 31 K CA -0.323 55.660 56.287 -0.506 0.000 0.932 31 K CB 1.280 33.034 32.500 -1.244 0.000 1.021 31 K HN 0.869 nan 8.250 nan 0.000 0.462 32 V N -1.419 118.366 119.914 -0.215 0.000 2.686 32 V HA 0.507 4.625 4.120 -0.003 0.000 0.306 32 V C -0.538 175.624 176.094 0.114 0.000 1.065 32 V CA -1.060 61.235 62.300 -0.009 0.000 0.894 32 V CB 1.969 33.815 31.823 0.038 0.000 1.004 32 V HN 0.298 nan 8.190 nan 0.000 0.424 33 V N 6.114 126.114 119.914 0.143 0.000 2.350 33 V HA 0.451 4.569 4.120 -0.003 0.000 0.276 33 V C 0.002 176.155 176.094 0.098 0.000 1.028 33 V CA -0.420 61.986 62.300 0.178 0.000 0.860 33 V CB 1.268 33.206 31.823 0.192 0.000 0.990 33 V HN 0.754 nan 8.190 nan 0.000 0.453 34 I N 6.366 126.985 120.570 0.082 0.000 2.281 34 I HA 0.269 4.437 4.170 -0.003 0.000 0.293 34 I C 0.029 176.169 176.117 0.037 0.000 1.085 34 I CA -0.065 61.264 61.300 0.047 0.000 1.257 34 I CB 0.931 38.955 38.000 0.041 0.000 1.430 34 I HN 0.242 nan 8.210 nan 0.000 0.489 35 V N 6.274 126.207 119.914 0.031 0.000 2.398 35 V HA 0.512 4.630 4.120 -0.003 0.000 0.286 35 V C -0.028 176.076 176.094 0.017 0.000 1.026 35 V CA -0.381 61.933 62.300 0.024 0.000 0.868 35 V CB 2.126 33.964 31.823 0.025 0.000 0.982 35 V HN 0.651 nan 8.190 nan 0.000 0.443 36 D N 3.099 123.506 120.400 0.013 0.000 2.717 36 D HA 0.402 5.040 4.640 -0.003 0.000 0.223 36 D C 0.831 177.135 176.300 0.006 0.000 1.240 36 D CA -0.242 53.764 54.000 0.010 0.000 0.801 36 D CB 2.332 43.137 40.800 0.008 0.000 1.556 36 D HN 0.343 nan 8.370 nan 0.000 0.462 37 R N 1.557 122.060 120.500 0.005 0.000 2.127 37 R HA -0.128 4.210 4.340 -0.003 0.000 0.238 37 R C 0.754 177.055 176.300 0.001 0.000 1.134 37 R CA 1.601 57.702 56.100 0.002 0.000 0.975 37 R CB -0.657 29.644 30.300 0.002 0.000 0.865 37 R HN 0.438 nan 8.270 nan 0.000 0.447 38 D N 0.199 120.600 120.400 0.001 0.000 2.402 38 D HA 0.063 4.702 4.640 -0.003 0.000 0.235 38 D C 0.905 177.205 176.300 0.000 0.000 1.226 38 D CA -0.090 53.910 54.000 -0.001 0.000 0.918 38 D CB 0.876 41.674 40.800 -0.003 0.000 1.043 38 D HN 0.444 nan 8.370 nan 0.000 0.506 39 K N 3.054 123.454 120.400 -0.000 0.000 2.044 39 K HA -0.229 4.089 4.320 -0.003 0.000 0.210 39 K C 1.638 178.238 176.600 0.001 0.000 1.049 39 K CA 1.477 57.764 56.287 0.000 0.000 0.927 39 K CB 0.022 32.521 32.500 -0.001 0.000 0.713 39 K HN 0.400 nan 8.250 nan 0.000 0.443 40 A N 0.565 123.385 122.820 -0.000 0.000 1.972 40 A HA -0.064 4.254 4.320 -0.003 0.000 0.219 40 A C 2.320 179.904 177.584 0.000 0.000 1.169 40 A CA 1.860 53.896 52.037 -0.000 0.000 0.635 40 A CB -1.045 17.953 19.000 -0.002 0.000 0.810 40 A HN 0.587 nan 8.150 nan 0.000 0.446 41 G N -0.506 108.293 108.800 -0.001 0.000 2.404 41 G HA2 0.038 3.996 3.960 -0.003 0.000 0.215 41 G HA3 0.038 3.996 3.960 -0.003 0.000 0.215 41 G C 1.775 176.677 174.900 0.003 0.000 1.174 41 G CA 1.358 46.458 45.100 -0.001 0.000 0.780 41 G HN 0.762 nan 8.290 nan 0.000 0.537 42 A N 1.005 123.828 122.820 0.006 0.000 1.883 42 A HA -0.062 4.256 4.320 -0.003 0.000 0.217 42 A C 2.168 179.761 177.584 0.014 0.000 1.186 42 A CA 2.027 54.071 52.037 0.011 0.000 0.624 42 A CB -0.460 18.547 19.000 0.012 0.000 0.822 42 A HN 0.460 nan 8.150 nan 0.000 0.444 43 E N -0.969 119.237 120.200 0.010 0.000 2.106 43 E HA -0.183 4.165 4.350 -0.003 0.000 0.192 43 E C 2.306 178.913 176.600 0.012 0.000 0.984 43 E CA 1.005 57.411 56.400 0.011 0.000 0.806 43 E CB -0.167 29.538 29.700 0.007 0.000 0.750 43 E HN 0.606 nan 8.360 nan 0.000 0.458 44 R N 0.897 121.402 120.500 0.008 0.000 2.070 44 R HA -0.135 4.203 4.340 -0.003 0.000 0.233 44 R C 2.244 178.550 176.300 0.011 0.000 1.137 44 R CA 1.329 57.434 56.100 0.007 0.000 0.945 44 R CB -0.231 30.071 30.300 0.003 0.000 0.845 44 R HN 0.035 nan 8.270 nan 0.000 0.430 45 V N 1.340 121.260 119.914 0.011 0.000 2.295 45 V HA -0.229 3.889 4.120 -0.003 0.000 0.246 45 V C 2.574 178.682 176.094 0.022 0.000 1.049 45 V CA 1.929 64.237 62.300 0.013 0.000 1.024 45 V CB -0.839 30.990 31.823 0.009 0.000 0.648 45 V HN 0.569 nan 8.190 nan 0.000 0.447 46 A N 0.524 123.361 122.820 0.028 0.000 1.908 46 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 46 A C 2.395 180.001 177.584 0.037 0.000 1.181 46 A CA 2.154 54.215 52.037 0.041 0.000 0.627 46 A CB -1.216 17.811 19.000 0.045 0.000 0.818 46 A HN 0.553 nan 8.150 nan 0.000 0.445 47 G N -0.786 108.030 108.800 0.027 0.000 2.421 47 G HA2 -0.136 3.823 3.960 -0.003 0.000 0.217 47 G HA3 -0.136 3.823 3.960 -0.003 0.000 0.217 47 G C 1.354 176.268 174.900 0.023 0.000 1.143 47 G CA 0.802 45.916 45.100 0.024 0.000 0.784 47 G HN 0.663 nan 8.290 nan 0.000 0.541 48 E N -0.214 119.999 120.200 0.021 0.000 2.265 48 E HA -0.020 4.328 4.350 -0.003 0.000 0.196 48 E C 2.219 178.834 176.600 0.025 0.000 0.996 48 E CA 0.425 56.837 56.400 0.019 0.000 0.832 48 E CB -0.012 29.697 29.700 0.015 0.000 0.756 48 E HN 0.512 nan 8.360 nan 0.000 0.491 49 I N -0.648 119.941 120.570 0.031 0.000 2.810 49 I HA 0.091 4.259 4.170 -0.003 0.000 0.262 49 I C 1.372 177.514 176.117 0.041 0.000 1.131 49 I CA 0.584 61.905 61.300 0.036 0.000 1.453 49 I CB 0.178 38.203 38.000 0.042 0.000 1.161 49 I HN 0.172 nan 8.210 nan 0.000 0.444 50 G N 1.134 109.962 108.800 0.046 0.000 2.451 50 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.208 50 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.208 50 G C -0.046 174.896 174.900 0.069 0.000 1.248 50 G CA 0.024 45.153 45.100 0.048 0.000 0.989 50 G HN 0.106 nan 8.290 nan 0.000 0.559 51 D N 0.632 121.073 120.400 0.069 0.000 2.265 51 D HA 0.054 4.692 4.640 -0.003 0.000 0.208 51 D C 2.485 178.879 176.300 0.156 0.000 0.977 51 D CA 1.822 55.877 54.000 0.093 0.000 0.871 51 D CB -0.366 40.480 40.800 0.076 0.000 0.925 51 D HN 0.875 nan 8.370 nan 0.000 0.485 52 A N -0.176 122.723 122.820 0.131 0.000 2.218 52 A HA 0.428 4.746 4.320 -0.003 0.000 0.209 52 A C 1.076 178.762 177.584 0.169 0.000 1.168 52 A CA 0.420 52.532 52.037 0.125 0.000 0.804 52 A CB 0.216 19.233 19.000 0.028 0.000 0.834 52 A HN 0.159 nan 8.150 nan 0.000 0.482 53 A N -0.334 122.600 122.820 0.191 0.000 2.324 53 A HA 0.684 5.002 4.320 -0.003 0.000 0.330 53 A C -0.898 176.825 177.584 0.232 0.000 1.165 53 A CA -0.479 51.674 52.037 0.192 0.000 0.813 53 A CB 0.813 19.876 19.000 0.104 0.000 1.197 53 A HN 0.701 nan 8.150 nan 0.000 0.484 54 L N 2.103 123.475 121.223 0.249 0.000 2.362 54 L HA 0.781 5.119 4.340 -0.003 0.000 0.275 54 L C 0.149 177.072 176.870 0.089 0.000 0.998 54 L CA -0.165 54.754 54.840 0.133 0.000 0.820 54 L CB 1.623 43.730 42.059 0.081 0.000 1.270 54 L HN 0.860 nan 8.230 nan 0.000 0.415 55 A N 4.736 127.584 122.820 0.046 0.000 2.331 55 A HA 0.712 5.030 4.320 -0.003 0.000 0.283 55 A C -0.951 176.645 177.584 0.020 0.000 1.142 55 A CA -0.381 51.676 52.037 0.032 0.000 0.812 55 A CB 0.717 19.730 19.000 0.021 0.000 1.074 55 A HN 0.601 nan 8.150 nan 0.000 0.497 56 V N 2.285 122.211 119.914 0.020 0.000 2.488 56 V HA 0.528 4.646 4.120 -0.003 0.000 0.293 56 V C 0.372 176.470 176.094 0.008 0.000 1.027 56 V CA -0.406 61.900 62.300 0.010 0.000 0.862 56 V CB 1.321 33.152 31.823 0.012 0.000 1.008 56 V HN 1.210 nan 8.190 nan 0.000 0.428 57 A N 4.064 126.886 122.820 0.002 0.000 2.362 57 A HA 0.902 5.220 4.320 -0.003 0.000 0.276 57 A C 0.297 177.880 177.584 -0.001 0.000 1.153 57 A CA 0.424 52.461 52.037 0.001 0.000 0.813 57 A CB 0.557 19.556 19.000 -0.001 0.000 1.081 57 A HN 1.699 nan 8.150 nan 0.000 0.507 58 A N 2.343 125.164 122.820 0.000 0.000 2.577 58 A HA 0.578 4.897 4.320 -0.003 0.000 0.297 58 A C -1.495 176.088 177.584 -0.001 0.000 1.060 58 A CA -0.541 51.495 52.037 -0.002 0.000 0.697 58 A CB 1.260 20.258 19.000 -0.003 0.000 1.281 58 A HN 0.745 nan 8.150 nan 0.000 0.402 59 D N 2.448 122.846 120.400 -0.003 0.000 2.454 59 D HA 0.312 4.950 4.640 -0.003 0.000 0.225 59 D C 1.204 177.502 176.300 -0.003 0.000 1.081 59 D CA -0.453 53.546 54.000 -0.002 0.000 0.864 59 D CB 0.378 41.176 40.800 -0.003 0.000 1.040 59 D HN 0.541 nan 8.370 nan 0.000 0.517 60 I N 1.199 121.768 120.570 -0.001 0.000 3.083 60 I HA -0.109 4.059 4.170 -0.003 0.000 0.273 60 I C 1.483 177.599 176.117 -0.002 0.000 1.297 60 I CA 0.603 61.901 61.300 -0.003 0.000 1.452 60 I CB -0.364 37.637 38.000 0.003 0.000 1.078 60 I HN 0.198 nan 8.210 nan 0.000 0.484 61 S N 0.314 116.012 115.700 -0.004 0.000 2.515 61 S HA 0.070 4.538 4.470 -0.003 0.000 0.231 61 S C 0.800 175.402 174.600 0.004 0.000 0.987 61 S CA 0.134 58.332 58.200 -0.004 0.000 0.936 61 S CB -0.258 62.932 63.200 -0.015 0.000 0.766 61 S HN 0.355 nan 8.310 nan 0.000 0.528 62 K N 1.796 122.196 120.400 0.001 0.000 2.265 62 K HA 0.315 4.633 4.320 -0.003 0.000 0.267 62 K C 0.633 177.231 176.600 -0.002 0.000 0.994 62 K CA -0.306 55.982 56.287 0.002 0.000 0.860 62 K CB 1.762 34.261 32.500 -0.002 0.000 1.099 62 K HN 0.315 nan 8.250 nan 0.000 0.448 63 E N 2.773 122.976 120.200 0.004 0.000 2.085 63 E HA -0.236 4.112 4.350 -0.003 0.000 0.194 63 E C 1.358 177.947 176.600 -0.018 0.000 0.994 63 E CA 1.675 58.071 56.400 -0.007 0.000 0.801 63 E CB 0.217 29.921 29.700 0.007 0.000 0.743 63 E HN 0.672 nan 8.360 nan 0.000 0.453 64 A N 0.677 123.491 122.820 -0.011 0.000 2.015 64 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 64 A C 1.632 179.205 177.584 -0.018 0.000 1.163 64 A CA 1.657 53.686 52.037 -0.015 0.000 0.646 64 A CB -0.271 18.723 19.000 -0.010 0.000 0.806 64 A HN 0.245 nan 8.150 nan 0.000 0.448 65 D N -0.580 119.811 120.400 -0.015 0.000 2.149 65 D HA -0.048 4.591 4.640 -0.003 0.000 0.201 65 D C 1.983 178.270 176.300 -0.021 0.000 0.972 65 D CA 1.016 55.007 54.000 -0.016 0.000 0.835 65 D CB -0.156 40.637 40.800 -0.011 0.000 0.966 65 D HN 0.192 nan 8.370 nan 0.000 0.476 66 V N 1.300 121.198 119.914 -0.027 0.000 2.295 66 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 66 V C 1.785 177.850 176.094 -0.048 0.000 1.049 66 V CA 1.696 63.972 62.300 -0.039 0.000 1.024 66 V CB -0.393 31.398 31.823 -0.054 0.000 0.648 66 V HN 0.130 nan 8.190 nan 0.000 0.447 67 D N 0.545 120.917 120.400 -0.047 0.000 2.104 67 D HA -0.155 4.483 4.640 -0.003 0.000 0.194 67 D C 2.236 178.510 176.300 -0.044 0.000 0.994 67 D CA 1.794 55.765 54.000 -0.049 0.000 0.830 67 D CB -0.391 40.384 40.800 -0.040 0.000 0.959 67 D HN 0.443 nan 8.370 nan 0.000 0.452 68 A N 1.087 123.887 122.820 -0.034 0.000 1.902 68 A HA -0.055 4.263 4.320 -0.003 0.000 0.217 68 A C 2.328 179.893 177.584 -0.032 0.000 1.181 68 A CA 2.301 54.319 52.037 -0.031 0.000 0.623 68 A CB -0.716 18.270 19.000 -0.024 0.000 0.818 68 A HN 0.242 nan 8.150 nan 0.000 0.443 69 A N -0.459 122.344 122.820 -0.028 0.000 1.865 69 A HA -0.046 4.272 4.320 -0.003 0.000 0.217 69 A C 2.243 179.809 177.584 -0.030 0.000 1.191 69 A CA 1.927 53.951 52.037 -0.022 0.000 0.623 69 A CB -1.104 17.887 19.000 -0.015 0.000 0.826 69 A HN 0.425 nan 8.150 nan 0.000 0.444 70 V N 0.201 120.085 119.914 -0.049 0.000 2.287 70 V HA -0.280 3.838 4.120 -0.003 0.000 0.248 70 V C 2.637 178.686 176.094 -0.075 0.000 1.053 70 V CA 2.568 64.823 62.300 -0.074 0.000 1.027 70 V CB -0.814 30.946 31.823 -0.104 0.000 0.646 70 V HN 0.775 nan 8.190 nan 0.000 0.447 71 E N 0.772 120.933 120.200 -0.064 0.000 2.110 71 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 71 E C 2.062 178.627 176.600 -0.058 0.000 0.988 71 E CA 1.738 58.102 56.400 -0.060 0.000 0.804 71 E CB -0.451 29.220 29.700 -0.048 0.000 0.745 71 E HN 0.526 nan 8.360 nan 0.000 0.458 72 A N 0.752 123.542 122.820 -0.050 0.000 1.897 72 A HA 0.073 4.391 4.320 -0.003 0.000 0.215 72 A C 2.455 180.000 177.584 -0.065 0.000 1.181 72 A CA 1.762 53.765 52.037 -0.058 0.000 0.620 72 A CB -1.021 17.951 19.000 -0.045 0.000 0.821 72 A HN 0.397 nan 8.150 nan 0.000 0.443 73 A N 0.096 122.900 122.820 -0.026 0.000 1.873 73 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 73 A C 2.161 179.751 177.584 0.011 0.000 1.193 73 A CA 1.723 53.780 52.037 0.034 0.000 0.629 73 A CB -0.738 18.302 19.000 0.066 0.000 0.826 73 A HN 0.483 nan 8.150 nan 0.000 0.447 74 L N -0.781 120.416 121.223 -0.044 0.000 2.141 74 L HA -0.116 4.222 4.340 -0.003 0.000 0.209 74 L C 2.793 179.634 176.870 -0.047 0.000 1.094 74 L CA 1.248 56.053 54.840 -0.058 0.000 0.763 74 L CB -0.413 41.572 42.059 -0.122 0.000 0.908 74 L HN 0.313 nan 8.230 nan 0.000 0.437 75 S N -0.273 115.385 115.700 -0.071 0.000 2.383 75 S HA -0.180 4.288 4.470 -0.003 0.000 0.227 75 S C 1.945 176.472 174.600 -0.123 0.000 1.026 75 S CA 1.454 59.606 58.200 -0.079 0.000 0.981 75 S CB -0.011 63.141 63.200 -0.079 0.000 0.818 75 S HN 0.250 nan 8.310 nan 0.000 0.472 76 K N 0.877 121.150 120.400 -0.212 0.000 2.044 76 K HA 0.175 4.493 4.320 -0.003 0.000 0.204 76 K C 1.110 177.446 176.600 -0.440 0.000 1.045 76 K CA 1.358 57.386 56.287 -0.432 0.000 0.951 76 K CB -0.373 31.701 32.500 -0.711 0.000 0.738 76 K HN 0.378 nan 8.250 nan 0.000 0.443 77 F N -0.804 119.152 119.950 0.009 0.000 2.695 77 F HA 0.278 4.804 4.527 -0.002 0.000 0.303 77 F C 1.411 177.228 175.800 0.028 0.000 1.091 77 F CA 0.114 58.127 58.000 0.022 0.000 1.300 77 F CB 1.066 40.085 39.000 0.032 0.000 1.071 77 F HN 0.357 nan 8.300 nan 0.000 0.578 78 G N 1.297 110.182 108.800 0.142 0.000 2.347 78 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.247 78 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.247 78 G C 0.270 175.253 174.900 0.138 0.000 1.037 78 G CA 0.623 45.791 45.100 0.112 0.000 0.622 78 G HN 0.463 nan 8.290 nan 0.000 0.521 79 K N -1.548 118.959 120.400 0.178 0.000 2.607 79 K HA 0.723 5.041 4.320 -0.003 0.000 0.287 79 K C -1.565 175.187 176.600 0.254 0.000 0.996 79 K CA -0.962 55.487 56.287 0.270 0.000 0.876 79 K CB 2.078 34.760 32.500 0.303 0.000 1.496 79 K HN 0.449 nan 8.250 nan 0.000 0.415 80 V N 1.454 121.608 119.914 0.399 0.000 2.588 80 V HA 0.247 4.365 4.120 -0.003 0.000 0.304 80 V C -0.443 175.948 176.094 0.495 0.000 1.042 80 V CA -0.512 62.016 62.300 0.379 0.000 0.877 80 V CB 1.713 33.730 31.823 0.324 0.000 0.996 80 V HN 0.964 nan 8.190 nan 0.000 0.425 81 D N 3.140 123.669 120.400 0.213 0.000 2.454 81 D HA 0.320 4.959 4.640 -0.003 0.000 0.219 81 D C 0.083 176.217 176.300 -0.278 0.000 1.081 81 D CA 0.742 54.705 54.000 -0.061 0.000 0.867 81 D CB 1.726 42.478 40.800 -0.079 0.000 1.054 81 D HN 0.358 nan 8.370 nan 0.000 0.500 82 I N 1.593 122.151 120.570 -0.020 0.000 2.569 82 I HA 0.234 4.403 4.170 -0.003 0.000 0.290 82 I C -1.419 174.855 176.117 0.262 0.000 1.088 82 I CA -0.979 60.331 61.300 0.016 0.000 1.047 82 I CB 3.023 41.058 38.000 0.058 0.000 1.237 82 I HN -0.211 nan 8.210 nan 0.000 0.421 83 L N 8.009 129.419 121.223 0.312 0.000 2.333 83 L HA 0.651 4.989 4.340 -0.003 0.000 0.280 83 L C -1.167 175.825 176.870 0.204 0.000 1.004 83 L CA -0.407 54.620 54.840 0.312 0.000 0.820 83 L CB 1.790 44.082 42.059 0.389 0.000 1.247 83 L HN 0.322 nan 8.230 nan 0.000 0.416 84 V N 5.220 125.225 119.914 0.152 0.000 2.313 84 V HA 0.436 4.554 4.120 -0.003 0.000 0.278 84 V C -0.205 175.939 176.094 0.082 0.000 1.017 84 V CA -0.698 61.665 62.300 0.104 0.000 0.823 84 V CB 1.060 32.909 31.823 0.043 0.000 1.010 84 V HN 0.725 nan 8.190 nan 0.000 0.443 85 N N 4.038 122.793 118.700 0.091 0.000 2.482 85 N HA 0.116 4.854 4.740 -0.003 0.000 0.242 85 N C 0.676 176.233 175.510 0.079 0.000 1.100 85 N CA 0.122 53.225 53.050 0.089 0.000 0.946 85 N CB 0.999 39.554 38.487 0.113 0.000 1.227 85 N HN 0.797 nan 8.380 nan 0.000 0.508 86 N N 1.272 120.013 118.700 0.068 0.000 2.317 86 N HA 0.063 4.802 4.740 -0.003 0.000 0.199 86 N C 0.050 175.613 175.510 0.087 0.000 1.145 86 N CA -0.253 52.843 53.050 0.076 0.000 0.882 86 N CB 0.400 38.922 38.487 0.060 0.000 1.113 86 N HN 0.378 nan 8.380 nan 0.000 0.486 87 A N 0.037 122.899 122.820 0.069 0.000 2.511 87 A HA 0.545 4.863 4.320 -0.003 0.000 0.242 87 A C 0.471 178.100 177.584 0.076 0.000 1.069 87 A CA 0.587 52.662 52.037 0.063 0.000 0.763 87 A CB -0.336 18.690 19.000 0.043 0.000 1.001 87 A HN 0.395 nan 8.150 nan 0.000 0.498 88 G N 0.962 109.816 108.800 0.090 0.000 2.755 88 G HA2 0.581 4.540 3.960 -0.003 0.000 0.297 88 G HA3 0.581 4.540 3.960 -0.003 0.000 0.297 88 G C -0.849 174.130 174.900 0.130 0.000 1.441 88 G CA -0.270 44.905 45.100 0.126 0.000 0.964 88 G HN 1.376 nan 8.290 nan 0.000 0.540 89 I N -0.294 120.362 120.570 0.143 0.000 2.785 89 I HA 0.998 5.166 4.170 -0.003 0.000 0.302 89 I C 0.357 176.585 176.117 0.186 0.000 1.069 89 I CA -1.174 60.191 61.300 0.108 0.000 1.045 89 I CB 2.401 40.435 38.000 0.057 0.000 1.236 89 I HN 0.736 nan 8.210 nan 0.000 0.429 90 G N 1.532 110.352 108.800 0.033 0.000 3.211 90 G HA2 0.712 4.670 3.960 -0.003 0.000 0.262 90 G HA3 0.712 4.670 3.960 -0.003 0.000 0.262 90 G C -1.605 173.299 174.900 0.007 0.000 1.352 90 G CA -0.779 44.279 45.100 -0.069 0.000 1.004 90 G HN 0.951 nan 8.290 nan 0.000 0.559 91 H N -2.925 116.146 119.070 0.002 0.000 2.731 91 H HA 0.769 5.323 4.556 -0.003 0.000 0.368 91 H C 0.246 175.564 175.328 -0.015 0.000 1.168 91 H CA -0.464 55.603 56.048 0.032 0.000 1.181 91 H CB 0.622 30.457 29.762 0.123 0.000 1.743 91 H HN 0.694 nan 8.280 nan 0.000 0.547 92 K N 1.608 122.074 120.400 0.110 0.000 2.530 92 K HA 0.134 4.452 4.320 -0.003 0.000 0.280 92 K C -2.555 174.116 176.600 0.119 0.000 1.004 92 K CA -1.004 55.318 56.287 0.058 0.000 1.071 92 K CB -1.392 31.148 32.500 0.067 0.000 0.876 92 K HN 0.683 nan 8.250 nan 0.000 0.487 93 P HA -0.064 nan 4.420 nan 0.000 0.263 93 P C -0.427 176.950 177.300 0.128 0.000 1.168 93 P CA 0.641 63.775 63.100 0.056 0.000 0.759 93 P CB 0.275 31.977 31.700 0.003 0.000 0.782 94 Q N 0.925 120.827 119.800 0.171 0.000 2.721 94 Q HA 0.281 4.619 4.340 -0.003 0.000 0.282 94 Q C -1.231 174.833 176.000 0.105 0.000 0.932 94 Q CA -1.113 54.763 55.803 0.123 0.000 0.816 94 Q CB 0.376 29.189 28.738 0.125 0.000 1.506 94 Q HN 0.079 nan 8.270 nan 0.000 0.399 95 N N 0.432 119.173 118.700 0.069 0.000 2.292 95 N HA 0.001 4.739 4.740 -0.003 0.000 0.258 95 N C 0.969 176.524 175.510 0.076 0.000 1.261 95 N CA 1.082 54.164 53.050 0.053 0.000 0.845 95 N CB 0.999 39.513 38.487 0.045 0.000 1.064 95 N HN 0.752 nan 8.380 nan 0.000 0.471 96 A N 3.325 126.169 122.820 0.040 0.000 1.917 96 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 96 A C 1.768 179.575 177.584 0.372 0.000 1.182 96 A CA 1.717 53.800 52.037 0.076 0.000 0.633 96 A CB -0.394 18.477 19.000 -0.214 0.000 0.819 96 A HN 0.813 nan 8.150 nan 0.000 0.448 97 E N 0.530 120.865 120.200 0.224 0.000 2.418 97 E HA -0.083 4.265 4.350 -0.003 0.000 0.197 97 E C 1.502 178.172 176.600 0.116 0.000 1.026 97 E CA 0.837 57.350 56.400 0.188 0.000 0.862 97 E CB -0.447 29.320 29.700 0.112 0.000 0.799 97 E HN 0.673 nan 8.360 nan 0.000 0.518 98 L N 0.983 122.273 121.223 0.111 0.000 2.509 98 L HA 0.128 4.467 4.340 -0.003 0.000 0.222 98 L C 0.633 177.534 176.870 0.051 0.000 1.123 98 L CA -0.139 54.740 54.840 0.065 0.000 0.856 98 L CB 0.361 42.455 42.059 0.057 0.000 0.985 98 L HN -0.126 nan 8.230 nan 0.000 0.456 99 V N 1.252 121.212 119.914 0.077 0.000 2.470 99 V HA 0.060 4.178 4.120 -0.003 0.000 0.276 99 V C 0.460 176.525 176.094 -0.049 0.000 1.040 99 V CA -0.260 62.046 62.300 0.011 0.000 1.008 99 V CB 0.708 32.526 31.823 -0.007 0.000 0.990 99 V HN 0.218 nan 8.190 nan 0.000 0.477 100 E N 6.113 126.292 120.200 -0.036 0.000 2.283 100 E HA 0.253 4.601 4.350 -0.003 0.000 0.267 100 E C -1.704 174.860 176.600 -0.060 0.000 1.045 100 E CA -1.761 54.604 56.400 -0.057 0.000 0.884 100 E CB 1.130 30.814 29.700 -0.027 0.000 1.106 100 E HN 0.363 nan 8.360 nan 0.000 0.408 101 P HA -0.215 nan 4.420 nan 0.000 0.216 101 P C 1.185 178.497 177.300 0.020 0.000 1.150 101 P CA 1.094 64.145 63.100 -0.083 0.000 0.837 101 P CB 0.270 31.902 31.700 -0.113 0.000 0.786 102 E N 0.249 120.452 120.200 0.005 0.000 2.058 102 E HA -0.257 4.091 4.350 -0.003 0.000 0.194 102 E C 1.997 178.617 176.600 0.033 0.000 0.997 102 E CA 1.482 57.892 56.400 0.016 0.000 0.801 102 E CB -0.221 29.482 29.700 0.004 0.000 0.746 102 E HN 0.327 nan 8.360 nan 0.000 0.450 103 E N -0.769 119.456 120.200 0.041 0.000 2.046 103 E HA -0.153 4.195 4.350 -0.003 0.000 0.190 103 E C 2.180 178.818 176.600 0.063 0.000 0.982 103 E CA 0.686 57.117 56.400 0.050 0.000 0.800 103 E CB -0.386 29.348 29.700 0.056 0.000 0.756 103 E HN 0.223 nan 8.360 nan 0.000 0.449 104 F N 2.231 122.125 119.950 -0.094 0.000 2.065 104 F HA -0.284 4.242 4.527 -0.003 0.000 0.298 104 F C 1.749 177.494 175.800 -0.091 0.000 1.112 104 F CA 2.255 60.174 58.000 -0.134 0.000 1.212 104 F CB -0.180 38.634 39.000 -0.309 0.000 0.975 104 F HN 0.064 nan 8.300 nan 0.000 0.476 105 D N -0.069 120.403 120.400 0.119 0.000 2.144 105 D HA -0.145 4.493 4.640 -0.003 0.000 0.199 105 D C 2.430 178.681 176.300 -0.081 0.000 0.984 105 D CA 1.108 55.120 54.000 0.021 0.000 0.834 105 D CB -0.415 40.424 40.800 0.065 0.000 0.955 105 D HN 0.344 nan 8.370 nan 0.000 0.465 106 R N 0.091 120.562 120.500 -0.048 0.000 2.081 106 R HA -0.055 4.283 4.340 -0.003 0.000 0.235 106 R C 2.521 178.774 176.300 -0.078 0.000 1.131 106 R CA 0.723 56.794 56.100 -0.047 0.000 0.960 106 R CB -0.287 30.006 30.300 -0.011 0.000 0.856 106 R HN 0.230 nan 8.270 nan 0.000 0.436 107 I N 0.027 120.535 120.570 -0.103 0.000 2.179 107 I HA -0.276 3.892 4.170 -0.003 0.000 0.242 107 I C 2.237 178.233 176.117 -0.203 0.000 1.088 107 I CA 1.146 62.387 61.300 -0.098 0.000 1.357 107 I CB -0.217 37.758 38.000 -0.043 0.000 1.051 107 I HN -0.007 nan 8.210 nan 0.000 0.409 108 V N 0.955 120.651 119.914 -0.363 0.000 2.407 108 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 108 V C 2.535 178.468 176.094 -0.267 0.000 1.055 108 V CA 2.154 64.221 62.300 -0.388 0.000 1.049 108 V CB -1.319 30.219 31.823 -0.475 0.000 0.662 108 V HN 0.595 nan 8.190 nan 0.000 0.455 109 G N -0.613 108.080 108.800 -0.179 0.000 2.408 109 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.217 109 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.217 109 G C 1.594 176.437 174.900 -0.094 0.000 1.150 109 G CA 1.252 46.283 45.100 -0.115 0.000 0.776 109 G HN 0.406 nan 8.290 nan 0.000 0.542 110 V N 1.128 120.990 119.914 -0.086 0.000 2.331 110 V HA -0.054 4.064 4.120 -0.003 0.000 0.242 110 V C 2.401 178.451 176.094 -0.073 0.000 1.034 110 V CA 1.658 63.927 62.300 -0.052 0.000 1.027 110 V CB -0.365 31.448 31.823 -0.017 0.000 0.667 110 V HN 0.251 nan 8.190 nan 0.000 0.457 111 N N -0.426 118.205 118.700 -0.115 0.000 2.409 111 N HA -0.022 4.716 4.740 -0.003 0.000 0.179 111 N C 1.297 176.660 175.510 -0.246 0.000 1.032 111 N CA 0.849 53.828 53.050 -0.117 0.000 0.898 111 N CB 0.341 38.759 38.487 -0.116 0.000 0.971 111 N HN 0.344 nan 8.380 nan 0.000 0.441 112 V N -0.369 119.281 119.914 -0.439 0.000 3.001 112 V HA 0.145 4.264 4.120 -0.003 0.000 0.228 112 V C 2.146 177.893 176.094 -0.579 0.000 1.204 112 V CA 0.173 61.891 62.300 -0.970 0.000 1.247 112 V CB -0.097 31.046 31.823 -1.133 0.000 1.093 112 V HN 0.002 nan 8.190 nan 0.000 0.504 113 R N 0.576 120.896 120.500 -0.300 0.000 2.096 113 R HA -0.128 4.210 4.340 -0.003 0.000 0.235 113 R C 2.183 178.529 176.300 0.077 0.000 1.127 113 R CA 1.784 57.865 56.100 -0.032 0.000 0.968 113 R CB -0.681 29.604 30.300 -0.024 0.000 0.861 113 R HN 0.564 nan 8.270 nan 0.000 0.440 114 G N -0.216 108.581 108.800 -0.006 0.000 2.418 114 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.217 114 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.217 114 G C 1.373 176.305 174.900 0.054 0.000 1.158 114 G CA 0.839 45.950 45.100 0.017 0.000 0.771 114 G HN 0.212 nan 8.290 nan 0.000 0.545 115 V N 0.182 120.152 119.914 0.093 0.000 2.307 115 V HA -0.197 3.921 4.120 -0.003 0.000 0.245 115 V C 2.308 178.553 176.094 0.251 0.000 1.045 115 V CA 1.825 64.246 62.300 0.201 0.000 1.024 115 V CB -0.824 31.216 31.823 0.361 0.000 0.651 115 V HN 0.523 nan 8.190 nan 0.000 0.449 116 Y N 0.755 121.181 120.300 0.210 0.000 2.114 116 Y HA -0.255 4.293 4.550 -0.003 0.000 0.282 116 Y C 2.135 178.091 175.900 0.095 0.000 1.165 116 Y CA 1.813 60.033 58.100 0.200 0.000 1.148 116 Y CB -0.463 38.109 38.460 0.186 0.000 0.972 116 Y HN 0.155 nan 8.280 nan 0.000 0.504 117 L N -0.784 120.281 121.223 -0.264 0.000 2.005 117 L HA -0.206 4.132 4.340 -0.003 0.000 0.207 117 L C 2.594 179.322 176.870 -0.238 0.000 1.072 117 L CA 1.707 56.316 54.840 -0.385 0.000 0.744 117 L CB -0.589 41.389 42.059 -0.135 0.000 0.895 117 L HN 0.340 nan 8.230 nan 0.000 0.433 118 M N -0.423 119.111 119.600 -0.110 0.000 2.159 118 M HA -0.167 4.311 4.480 -0.003 0.000 0.263 118 M C 2.147 178.387 176.300 -0.100 0.000 1.063 118 M CA 2.033 57.284 55.300 -0.081 0.000 1.110 118 M CB -0.478 32.109 32.600 -0.020 0.000 1.374 118 M HN 0.118 nan 8.290 nan 0.000 0.411 119 T N -0.408 114.108 114.554 -0.063 0.000 2.770 119 T HA -0.081 4.267 4.350 -0.003 0.000 0.263 119 T C 1.875 176.505 174.700 -0.116 0.000 1.039 119 T CA 1.784 63.856 62.100 -0.047 0.000 1.142 119 T CB -0.610 68.288 68.868 0.052 0.000 0.868 119 T HN 0.657 nan 8.240 nan 0.000 0.435 120 S N 1.295 116.887 115.700 -0.179 0.000 2.423 120 S HA -0.034 4.434 4.470 -0.003 0.000 0.231 120 S C 1.910 176.402 174.600 -0.180 0.000 1.014 120 S CA 0.770 58.859 58.200 -0.184 0.000 0.965 120 S CB -0.258 62.758 63.200 -0.306 0.000 0.785 120 S HN 0.144 nan 8.310 nan 0.000 0.495 121 K N 1.182 121.457 120.400 -0.208 0.000 2.217 121 K HA 0.328 4.646 4.320 -0.003 0.000 0.202 121 K C 1.705 178.185 176.600 -0.201 0.000 1.051 121 K CA 0.733 56.915 56.287 -0.175 0.000 0.952 121 K CB -0.476 31.928 32.500 -0.159 0.000 0.736 121 K HN 0.424 nan 8.250 nan 0.000 0.453 122 L N -0.397 120.650 121.223 -0.294 0.000 2.477 122 L HA 0.152 4.491 4.340 -0.003 0.000 0.220 122 L C 1.686 178.222 176.870 -0.557 0.000 1.106 122 L CA 0.040 54.566 54.840 -0.524 0.000 0.851 122 L CB -0.034 41.508 42.059 -0.863 0.000 0.994 122 L HN 0.072 nan 8.230 nan 0.000 0.462 123 I N 0.787 121.186 120.570 -0.285 0.000 2.163 123 I HA -0.232 3.937 4.170 -0.003 0.000 0.243 123 I C -0.365 175.745 176.117 -0.013 0.000 1.085 123 I CA 1.647 62.893 61.300 -0.090 0.000 1.347 123 I CB -1.178 36.816 38.000 -0.010 0.000 1.044 123 I HN 0.209 nan 8.210 nan 0.000 0.408 124 P HA -0.213 nan 4.420 nan 0.000 0.215 124 P C 1.437 178.772 177.300 0.058 0.000 1.153 124 P CA 1.649 64.761 63.100 0.020 0.000 0.853 124 P CB -0.115 31.592 31.700 0.011 0.000 0.788 125 H N -1.033 118.012 119.070 -0.041 0.000 2.353 125 H HA -0.073 4.481 4.556 -0.003 0.000 0.300 125 H C 1.815 177.251 175.328 0.181 0.000 1.090 125 H CA 1.621 57.684 56.048 0.024 0.000 1.327 125 H CB -0.981 28.761 29.762 -0.034 0.000 1.383 125 H HN 0.082 nan 8.280 nan 0.000 0.508 126 F N 0.644 120.583 119.950 -0.018 0.000 2.171 126 F HA -0.178 4.348 4.527 -0.002 0.000 0.300 126 F C 2.444 178.190 175.800 -0.091 0.000 1.090 126 F CA 0.783 58.743 58.000 -0.068 0.000 1.293 126 F CB -0.047 38.957 39.000 0.007 0.000 1.013 126 F HN 0.192 nan 8.300 nan 0.000 0.486 127 K N 0.340 120.818 120.400 0.129 0.000 2.057 127 K HA -0.214 4.104 4.320 -0.003 0.000 0.206 127 K C 1.823 178.424 176.600 0.002 0.000 1.050 127 K CA 1.423 57.741 56.287 0.052 0.000 0.935 127 K CB -0.237 32.289 32.500 0.043 0.000 0.715 127 K HN 0.229 nan 8.250 nan 0.000 0.439 128 E N 1.059 121.246 120.200 -0.022 0.000 2.038 128 E HA -0.225 4.123 4.350 -0.003 0.000 0.195 128 E C 1.697 178.249 176.600 -0.079 0.000 1.000 128 E CA 1.483 57.853 56.400 -0.050 0.000 0.803 128 E CB 0.091 29.759 29.700 -0.054 0.000 0.750 128 E HN 0.206 nan 8.360 nan 0.000 0.448 129 N N 0.062 118.674 118.700 -0.147 0.000 2.094 129 N HA -0.156 4.582 4.740 -0.003 0.000 0.191 129 N C 1.769 177.231 175.510 -0.079 0.000 1.023 129 N CA 1.415 54.388 53.050 -0.128 0.000 0.857 129 N CB -0.948 37.439 38.487 -0.166 0.000 1.013 129 N HN 0.329 nan 8.380 nan 0.000 0.426 130 G N 0.340 109.101 108.800 -0.064 0.000 2.418 130 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.217 130 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.217 130 G C 1.611 176.487 174.900 -0.040 0.000 1.158 130 G CA 1.067 46.134 45.100 -0.055 0.000 0.771 130 G HN 0.467 nan 8.290 nan 0.000 0.545 131 A N 0.572 123.374 122.820 -0.031 0.000 2.019 131 A HA 0.040 4.359 4.320 -0.003 0.000 0.219 131 A C 2.128 179.697 177.584 -0.025 0.000 1.164 131 A CA 1.603 53.626 52.037 -0.023 0.000 0.644 131 A CB -0.205 18.786 19.000 -0.016 0.000 0.805 131 A HN 0.396 nan 8.150 nan 0.000 0.449 132 K N -1.368 119.013 120.400 -0.031 0.000 2.417 132 K HA 0.289 4.607 4.320 -0.003 0.000 0.196 132 K C 0.953 177.535 176.600 -0.030 0.000 1.023 132 K CA 0.434 56.704 56.287 -0.027 0.000 1.122 132 K CB 0.084 32.568 32.500 -0.027 0.000 0.850 132 K HN 0.594 nan 8.250 nan 0.000 0.521 133 G N 1.115 109.893 108.800 -0.036 0.000 2.175 133 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.244 133 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.244 133 G C -0.217 174.652 174.900 -0.050 0.000 0.982 133 G CA -0.350 44.726 45.100 -0.039 0.000 0.641 133 G HN 0.218 nan 8.290 nan 0.000 0.527 134 Q N 1.028 120.793 119.800 -0.059 0.000 2.509 134 Q HA 0.328 4.666 4.340 -0.003 0.000 0.230 134 Q C 0.258 176.196 176.000 -0.103 0.000 1.089 134 Q CA -0.268 55.490 55.803 -0.073 0.000 0.901 134 Q CB 1.123 29.823 28.738 -0.064 0.000 1.208 134 Q HN 0.762 nan 8.270 nan 0.000 0.529 135 E N 1.400 121.534 120.200 -0.110 0.000 2.414 135 E HA 0.087 4.436 4.350 -0.003 0.000 0.263 135 E C -0.825 175.652 176.600 -0.205 0.000 1.000 135 E CA -0.059 56.259 56.400 -0.137 0.000 0.914 135 E CB 0.656 30.284 29.700 -0.120 0.000 0.948 135 E HN 0.498 nan 8.360 nan 0.000 0.444 136 C N 3.387 122.520 119.300 -0.278 0.000 2.470 136 C HA 0.639 5.097 4.460 -0.003 0.000 0.341 136 C C -0.615 174.121 174.990 -0.424 0.000 1.190 136 C CA -0.784 57.937 59.018 -0.496 0.000 1.904 136 C CB 1.206 28.390 27.740 -0.927 0.000 2.354 136 C HN 0.556 nan 8.230 nan 0.000 0.509 137 V N 2.564 122.205 119.914 -0.454 0.000 2.588 137 V HA 0.486 4.604 4.120 -0.003 0.000 0.304 137 V C -0.529 175.478 176.094 -0.146 0.000 1.042 137 V CA -0.298 61.855 62.300 -0.245 0.000 0.877 137 V CB 1.574 33.296 31.823 -0.168 0.000 0.996 137 V HN 0.700 nan 8.190 nan 0.000 0.425 138 I N 5.259 125.822 120.570 -0.013 0.000 2.312 138 I HA 0.410 4.578 4.170 -0.003 0.000 0.290 138 I C -0.617 175.541 176.117 0.068 0.000 1.008 138 I CA -0.414 60.951 61.300 0.109 0.000 1.226 138 I CB 1.479 39.579 38.000 0.168 0.000 1.371 138 I HN 0.442 nan 8.210 nan 0.000 0.468 139 L N 8.177 129.454 121.223 0.090 0.000 2.305 139 L HA 0.520 4.858 4.340 -0.003 0.000 0.284 139 L C -0.809 176.107 176.870 0.078 0.000 1.013 139 L CA -0.063 54.822 54.840 0.076 0.000 0.819 139 L CB 0.756 42.875 42.059 0.101 0.000 1.227 139 L HN 0.450 nan 8.230 nan 0.000 0.417 140 N N 4.167 122.904 118.700 0.061 0.000 2.400 140 N HA 0.409 5.147 4.740 -0.003 0.000 0.288 140 N C -1.151 174.388 175.510 0.048 0.000 1.024 140 N CA -0.373 52.716 53.050 0.066 0.000 0.894 140 N CB 2.397 40.924 38.487 0.066 0.000 1.173 140 N HN 0.352 nan 8.380 nan 0.000 0.487 141 V N 1.753 121.698 119.914 0.052 0.000 2.364 141 V HA 0.576 4.694 4.120 -0.003 0.000 0.272 141 V C 0.754 176.877 176.094 0.047 0.000 1.036 141 V CA -0.318 62.002 62.300 0.032 0.000 0.880 141 V CB 0.543 32.385 31.823 0.033 0.000 0.991 141 V HN 0.818 nan 8.190 nan 0.000 0.460 142 A N 4.076 126.913 122.820 0.028 0.000 3.411 142 A HA 0.954 5.273 4.320 -0.003 0.000 0.197 142 A C 0.320 177.922 177.584 0.029 0.000 1.630 142 A CA 0.233 52.283 52.037 0.022 0.000 1.807 142 A CB 1.135 20.144 19.000 0.016 0.000 1.519 142 A HN 0.989 nan 8.150 nan 0.000 0.502 143 S N -3.070 112.643 115.700 0.022 0.000 2.614 143 S HA 0.352 4.820 4.470 -0.003 0.000 0.280 143 S C 0.395 175.018 174.600 0.039 0.000 1.111 143 S CA 0.613 58.847 58.200 0.056 0.000 0.847 143 S CB 0.453 63.713 63.200 0.100 0.000 1.079 143 S HN 1.489 nan 8.310 nan 0.000 0.452 144 T N 0.620 115.203 114.554 0.049 0.000 3.051 144 T HA 0.115 4.464 4.350 -0.003 0.000 0.269 144 T C 1.916 176.641 174.700 0.042 0.000 1.127 144 T CA 1.463 63.585 62.100 0.037 0.000 1.107 144 T CB -0.817 68.073 68.868 0.036 0.000 0.898 144 T HN 0.987 nan 8.240 nan 0.000 0.517 145 G N 0.922 109.759 108.800 0.063 0.000 2.471 145 G HA2 0.134 4.092 3.960 -0.003 0.000 0.219 145 G HA3 0.134 4.092 3.960 -0.003 0.000 0.219 145 G C 1.768 176.687 174.900 0.032 0.000 1.125 145 G CA 0.557 45.695 45.100 0.064 0.000 0.775 145 G HN 0.702 nan 8.290 nan 0.000 0.548 146 A N 0.682 123.511 122.820 0.015 0.000 1.858 146 A HA 0.193 4.511 4.320 -0.003 0.000 0.216 146 A C 2.546 180.139 177.584 0.014 0.000 1.190 146 A CA 2.117 54.158 52.037 0.007 0.000 0.617 146 A CB -0.718 18.284 19.000 0.003 0.000 0.827 146 A HN 0.531 nan 8.150 nan 0.000 0.443 147 G N -2.547 106.262 108.800 0.014 0.000 2.921 147 G HA2 0.301 4.259 3.960 -0.003 0.000 0.213 147 G HA3 0.301 4.259 3.960 -0.003 0.000 0.213 147 G C 0.765 175.673 174.900 0.012 0.000 1.143 147 G CA 0.300 45.407 45.100 0.012 0.000 0.764 147 G HN 0.351 nan 8.290 nan 0.000 0.542 148 R N 1.337 121.847 120.500 0.016 0.000 2.681 148 R HA 0.341 4.680 4.340 -0.003 0.000 0.277 148 R C -2.624 173.688 176.300 0.020 0.000 1.563 148 R CA -1.663 54.447 56.100 0.016 0.000 1.673 148 R CB 0.889 31.198 30.300 0.016 0.000 1.258 148 R HN 0.073 nan 8.270 nan 0.000 0.650 149 P HA 0.318 nan 4.420 nan 0.000 0.274 149 P C -0.668 176.639 177.300 0.011 0.000 1.237 149 P CA -0.186 62.925 63.100 0.018 0.000 0.793 149 P CB 1.052 32.756 31.700 0.007 0.000 0.977 150 R N 1.509 122.017 120.500 0.013 0.000 2.873 150 R HA 0.683 5.021 4.340 -0.003 0.000 0.264 150 R C -2.545 173.754 176.300 -0.001 0.000 1.026 150 R CA -1.775 54.329 56.100 0.006 0.000 1.002 150 R CB -1.495 28.810 30.300 0.009 0.000 1.174 150 R HN 0.437 nan 8.270 nan 0.000 0.488 151 P HA 0.209 nan 4.420 nan 0.000 0.268 151 P C -0.590 176.709 177.300 -0.001 0.000 1.208 151 P CA 0.494 63.588 63.100 -0.010 0.000 0.777 151 P CB 0.352 32.048 31.700 -0.006 0.000 0.875 152 N N -0.820 117.881 118.700 0.001 0.000 3.016 152 N HA -0.138 4.600 4.740 -0.003 0.000 0.223 152 N C -0.382 175.182 175.510 0.089 0.000 0.922 152 N CA 0.122 53.197 53.050 0.041 0.000 0.998 152 N CB -1.568 36.941 38.487 0.038 0.000 1.064 152 N HN 0.228 nan 8.380 nan 0.000 0.566 153 L N -0.258 120.993 121.223 0.047 0.000 3.288 153 L HA 0.498 4.837 4.340 -0.003 0.000 0.293 153 L C 1.741 178.671 176.870 0.101 0.000 1.294 153 L CA 0.082 54.941 54.840 0.031 0.000 1.006 153 L CB 0.444 42.489 42.059 -0.023 0.000 1.407 153 L HN 0.261 nan 8.230 nan 0.000 0.592 154 A N 0.438 123.236 122.820 -0.036 0.000 1.884 154 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 154 A C 1.647 179.147 177.584 -0.140 0.000 1.197 154 A CA 2.027 53.890 52.037 -0.289 0.000 0.637 154 A CB -0.589 17.945 19.000 -0.775 0.000 0.827 154 A HN 0.672 nan 8.150 nan 0.000 0.450 155 W N -2.631 118.921 121.300 0.420 0.000 2.576 155 W HA 0.059 4.717 4.660 -0.003 0.000 0.270 155 W C 2.077 178.754 176.519 0.264 0.000 1.255 155 W CA 0.386 57.938 57.345 0.345 0.000 1.314 155 W CB -0.529 29.161 29.460 0.384 0.000 1.101 155 W HN 0.496 nan 8.180 nan 0.000 0.595 156 Y N 2.323 122.840 120.300 0.362 0.000 2.145 156 Y HA -0.253 4.295 4.550 -0.003 0.000 0.286 156 Y C 2.159 178.108 175.900 0.082 0.000 1.145 156 Y CA 1.973 60.142 58.100 0.114 0.000 1.148 156 Y CB -0.751 37.651 38.460 -0.096 0.000 0.981 156 Y HN -0.185 nan 8.280 nan 0.000 0.507 157 N N 0.525 119.261 118.700 0.059 0.000 2.166 157 N HA -0.161 4.577 4.740 -0.003 0.000 0.186 157 N C 1.958 177.449 175.510 -0.031 0.000 1.019 157 N CA 1.425 54.455 53.050 -0.033 0.000 0.856 157 N CB -0.715 37.803 38.487 0.051 0.000 0.993 157 N HN 0.542 nan 8.380 nan 0.000 0.426 158 A N 0.566 123.419 122.820 0.056 0.000 1.902 158 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 158 A C 2.384 180.032 177.584 0.106 0.000 1.181 158 A CA 2.269 54.373 52.037 0.113 0.000 0.623 158 A CB -1.196 17.935 19.000 0.218 0.000 0.818 158 A HN 0.517 nan 8.150 nan 0.000 0.443 159 T N -2.011 112.561 114.554 0.031 0.000 2.788 159 T HA -0.164 4.185 4.350 -0.003 0.000 0.268 159 T C 1.768 176.491 174.700 0.038 0.000 1.044 159 T CA 1.526 63.619 62.100 -0.011 0.000 1.139 159 T CB -0.260 68.520 68.868 -0.146 0.000 0.867 159 T HN 0.296 nan 8.240 nan 0.000 0.454 160 K N 1.467 121.803 120.400 -0.107 0.000 2.148 160 K HA 0.114 4.432 4.320 -0.003 0.000 0.204 160 K C 2.643 179.266 176.600 0.038 0.000 1.050 160 K CA 1.298 57.546 56.287 -0.065 0.000 0.942 160 K CB -1.344 31.044 32.500 -0.186 0.000 0.724 160 K HN 0.567 nan 8.250 nan 0.000 0.446 161 G N 0.133 108.966 108.800 0.055 0.000 2.440 161 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.218 161 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.218 161 G C 1.550 176.517 174.900 0.112 0.000 1.154 161 G CA 0.729 45.872 45.100 0.073 0.000 0.767 161 G HN 0.438 nan 8.290 nan 0.000 0.552 162 W N 0.958 122.252 121.300 -0.009 0.000 2.338 162 W HA -0.162 4.496 4.660 -0.003 0.000 0.304 162 W C 2.501 179.019 176.519 -0.001 0.000 1.212 162 W CA 1.995 59.340 57.345 0.001 0.000 1.264 162 W CB -0.207 29.253 29.460 0.001 0.000 1.142 162 W HN 0.051 nan 8.180 nan 0.000 0.512 163 V N 0.059 120.166 119.914 0.322 0.000 2.295 163 V HA -0.326 3.792 4.120 -0.003 0.000 0.246 163 V C 2.072 178.149 176.094 -0.029 0.000 1.049 163 V CA 1.869 64.270 62.300 0.168 0.000 1.024 163 V CB -1.298 30.650 31.823 0.208 0.000 0.648 163 V HN 0.143 nan 8.190 nan 0.000 0.447 164 V N -0.142 119.763 119.914 -0.014 0.000 2.332 164 V HA -0.263 3.856 4.120 -0.003 0.000 0.248 164 V C 2.677 178.715 176.094 -0.092 0.000 1.055 164 V CA 2.418 64.695 62.300 -0.039 0.000 1.038 164 V CB -0.734 31.078 31.823 -0.017 0.000 0.651 164 V HN 0.633 nan 8.190 nan 0.000 0.450 165 S N -0.820 114.797 115.700 -0.138 0.000 2.368 165 S HA -0.144 4.324 4.470 -0.003 0.000 0.224 165 S C 2.005 176.448 174.600 -0.261 0.000 1.029 165 S CA 1.696 59.788 58.200 -0.179 0.000 0.988 165 S CB -0.107 62.987 63.200 -0.177 0.000 0.838 165 S HN 0.292 nan 8.310 nan 0.000 0.462 166 V N 1.485 121.138 119.914 -0.435 0.000 2.626 166 V HA -0.093 4.025 4.120 -0.003 0.000 0.252 166 V C 2.342 178.301 176.094 -0.226 0.000 1.067 166 V CA 2.325 64.352 62.300 -0.456 0.000 1.081 166 V CB -1.030 30.281 31.823 -0.854 0.000 0.686 166 V HN 0.635 nan 8.190 nan 0.000 0.468 167 T N -0.136 114.321 114.554 -0.161 0.000 2.674 167 T HA -0.216 4.132 4.350 -0.003 0.000 0.265 167 T C 1.867 176.526 174.700 -0.068 0.000 1.039 167 T CA 1.835 63.888 62.100 -0.078 0.000 1.150 167 T CB -0.193 68.646 68.868 -0.048 0.000 0.864 167 T HN 0.492 nan 8.240 nan 0.000 0.427 168 K N 1.096 121.450 120.400 -0.078 0.000 2.032 168 K HA -0.027 4.291 4.320 -0.003 0.000 0.209 168 K C 2.670 179.233 176.600 -0.062 0.000 1.048 168 K CA 1.336 57.587 56.287 -0.061 0.000 0.927 168 K CB -0.316 32.148 32.500 -0.059 0.000 0.712 168 K HN 0.287 nan 8.250 nan 0.000 0.441 169 A N 1.339 124.107 122.820 -0.087 0.000 1.873 169 A HA -0.098 4.221 4.320 -0.003 0.000 0.215 169 A C 2.142 179.696 177.584 -0.050 0.000 1.186 169 A CA 1.147 53.140 52.037 -0.073 0.000 0.616 169 A CB -0.601 18.339 19.000 -0.100 0.000 0.823 169 A HN 0.147 nan 8.150 nan 0.000 0.442 170 L N -0.763 120.428 121.223 -0.054 0.000 2.093 170 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 170 L C 3.092 179.957 176.870 -0.010 0.000 1.085 170 L CA 0.943 55.771 54.840 -0.019 0.000 0.755 170 L CB -0.560 41.494 42.059 -0.008 0.000 0.904 170 L HN 0.453 nan 8.230 nan 0.000 0.435 171 A N 0.210 123.018 122.820 -0.021 0.000 1.877 171 A HA -0.246 4.072 4.320 -0.003 0.000 0.216 171 A C 2.208 179.783 177.584 -0.016 0.000 1.186 171 A CA 1.845 53.872 52.037 -0.017 0.000 0.620 171 A CB -0.620 18.366 19.000 -0.024 0.000 0.822 171 A HN 0.312 nan 8.150 nan 0.000 0.443 172 I N -0.053 120.506 120.570 -0.019 0.000 2.315 172 I HA -0.178 3.990 4.170 -0.003 0.000 0.248 172 I C 2.200 178.311 176.117 -0.010 0.000 1.117 172 I CA 2.097 63.388 61.300 -0.016 0.000 1.404 172 I CB -0.286 37.703 38.000 -0.018 0.000 1.071 172 I HN 0.575 nan 8.210 nan 0.000 0.419 173 E N 0.010 120.206 120.200 -0.007 0.000 2.072 173 E HA -0.148 4.200 4.350 -0.003 0.000 0.190 173 E C 2.075 178.679 176.600 0.006 0.000 0.982 173 E CA 1.059 57.460 56.400 0.000 0.000 0.803 173 E CB -0.095 29.607 29.700 0.004 0.000 0.755 173 E HN 0.546 nan 8.360 nan 0.000 0.453 174 L N 0.111 121.339 121.223 0.009 0.000 2.509 174 L HA 0.181 4.519 4.340 -0.003 0.000 0.222 174 L C 2.465 179.336 176.870 0.003 0.000 1.123 174 L CA 0.318 55.168 54.840 0.016 0.000 0.856 174 L CB -0.140 41.941 42.059 0.036 0.000 0.985 174 L HN 0.150 nan 8.230 nan 0.000 0.456 175 A N 1.548 124.363 122.820 -0.007 0.000 1.903 175 A HA -0.169 4.149 4.320 -0.003 0.000 0.219 175 A C 0.004 177.578 177.584 -0.016 0.000 1.191 175 A CA 1.921 53.948 52.037 -0.017 0.000 0.638 175 A CB -1.785 17.204 19.000 -0.019 0.000 0.823 175 A HN 0.285 nan 8.150 nan 0.000 0.451 176 P HA -0.018 nan 4.420 nan 0.000 0.220 176 P C 1.208 178.503 177.300 -0.009 0.000 1.148 176 P CA 1.479 64.573 63.100 -0.010 0.000 0.803 176 P CB -0.058 31.639 31.700 -0.006 0.000 0.782 177 A N -0.992 121.826 122.820 -0.004 0.000 2.238 177 A HA 0.350 4.668 4.320 -0.003 0.000 0.208 177 A C 1.163 178.739 177.584 -0.014 0.000 1.177 177 A CA 1.070 53.106 52.037 -0.001 0.000 0.804 177 A CB -1.318 17.691 19.000 0.015 0.000 0.823 177 A HN 0.169 nan 8.150 nan 0.000 0.482 178 K N -0.700 119.685 120.400 -0.025 0.000 3.167 178 K HA -0.169 4.149 4.320 -0.003 0.000 0.272 178 K C -0.236 176.325 176.600 -0.065 0.000 1.137 178 K CA 1.643 57.903 56.287 -0.046 0.000 0.800 178 K CB -3.091 29.379 32.500 -0.049 0.000 1.253 178 K HN 0.778 nan 8.250 nan 0.000 0.497 179 I N 0.868 121.409 120.570 -0.048 0.000 2.389 179 I HA 0.399 4.567 4.170 -0.003 0.000 0.288 179 I C 0.678 176.762 176.117 -0.056 0.000 0.999 179 I CA -1.070 60.191 61.300 -0.065 0.000 1.129 179 I CB 1.951 39.955 38.000 0.008 0.000 1.288 179 I HN 0.312 nan 8.210 nan 0.000 0.444 180 R N 4.657 125.104 120.500 -0.088 0.000 2.459 180 R HA 0.718 5.057 4.340 -0.003 0.000 0.281 180 R C -1.055 175.217 176.300 -0.046 0.000 1.050 180 R CA -0.756 55.302 56.100 -0.070 0.000 1.055 180 R CB 1.904 32.147 30.300 -0.096 0.000 1.045 180 R HN 0.337 nan 8.270 nan 0.000 0.495 181 V N 3.366 123.263 119.914 -0.028 0.000 2.482 181 V HA 0.380 4.498 4.120 -0.003 0.000 0.295 181 V C -0.290 175.795 176.094 -0.015 0.000 1.026 181 V CA -0.756 61.539 62.300 -0.008 0.000 0.856 181 V CB 1.523 33.349 31.823 0.005 0.000 1.001 181 V HN 0.640 nan 8.190 nan 0.000 0.424 182 V N 1.607 121.517 119.914 -0.008 0.000 3.130 182 V HA 1.103 5.221 4.120 -0.003 0.000 0.310 182 V C -0.290 175.809 176.094 0.007 0.000 1.158 182 V CA -0.791 61.504 62.300 -0.008 0.000 1.029 182 V CB 2.040 33.852 31.823 -0.019 0.000 1.057 182 V HN 1.234 nan 8.190 nan 0.000 0.436 183 A N 2.217 125.041 122.820 0.006 0.000 2.454 183 A HA 0.933 5.252 4.320 -0.003 0.000 0.302 183 A C -1.223 176.366 177.584 0.007 0.000 1.079 183 A CA -0.783 51.260 52.037 0.010 0.000 0.731 183 A CB 1.782 20.784 19.000 0.003 0.000 1.299 183 A HN 1.029 nan 8.150 nan 0.000 0.413 184 L N 1.582 122.805 121.223 -0.001 0.000 2.346 184 L HA 0.463 4.801 4.340 -0.003 0.000 0.274 184 L C -0.709 176.142 176.870 -0.031 0.000 1.007 184 L CA -0.883 53.944 54.840 -0.021 0.000 0.818 184 L CB 2.036 44.066 42.059 -0.049 0.000 1.284 184 L HN 0.652 nan 8.230 nan 0.000 0.424 185 N N 3.590 122.271 118.700 -0.032 0.000 2.706 185 N HA 0.320 5.058 4.740 -0.003 0.000 0.240 185 N C -2.612 172.873 175.510 -0.042 0.000 1.039 185 N CA -1.291 51.745 53.050 -0.022 0.000 0.888 185 N CB 1.416 39.901 38.487 -0.003 0.000 1.128 185 N HN 0.259 nan 8.380 nan 0.000 0.512 186 P HA 0.046 nan 4.420 nan 0.000 0.274 186 P C 0.674 177.992 177.300 0.030 0.000 1.231 186 P CA -0.333 62.709 63.100 -0.096 0.000 0.790 186 P CB 1.287 32.811 31.700 -0.293 0.000 0.951 214 P HA -0.132 nan 4.420 nan 0.000 0.215 214 P C 1.681 178.984 177.300 0.006 0.000 1.157 214 P CA 1.363 64.467 63.100 0.007 0.000 0.874 214 P CB 0.129 31.832 31.700 0.005 0.000 0.790 215 M N -2.109 117.495 119.600 0.007 0.000 2.629 215 M HA 0.057 4.535 4.480 -0.003 0.000 0.257 215 M C 1.306 177.610 176.300 0.007 0.000 1.071 215 M CA 1.423 56.726 55.300 0.006 0.000 1.077 215 M CB -1.947 30.657 32.600 0.006 0.000 1.423 215 M HN 0.191 nan 8.290 nan 0.000 0.508 216 G N 2.166 110.971 108.800 0.008 0.000 2.176 216 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.252 216 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.252 216 G C 0.181 175.087 174.900 0.010 0.000 1.024 216 G CA 0.777 45.882 45.100 0.008 0.000 0.755 216 G HN 0.638 nan 8.290 nan 0.000 0.507 217 R N -1.718 118.790 120.500 0.013 0.000 2.712 217 R HA 0.735 5.073 4.340 -0.003 0.000 0.272 217 R C -0.529 175.785 176.300 0.023 0.000 1.032 217 R CA -1.288 54.821 56.100 0.016 0.000 0.874 217 R CB 0.614 30.923 30.300 0.015 0.000 1.256 217 R HN 0.140 nan 8.270 nan 0.000 0.468 218 L N 1.437 122.676 121.223 0.027 0.000 2.453 218 L HA 0.358 4.696 4.340 -0.003 0.000 0.261 218 L C 0.043 176.946 176.870 0.055 0.000 1.179 218 L CA -1.106 53.757 54.840 0.038 0.000 0.813 218 L CB 0.705 42.783 42.059 0.033 0.000 1.110 218 L HN 0.558 nan 8.230 nan 0.000 0.466 219 L N 2.411 123.684 121.223 0.083 0.000 2.331 219 L HA 0.247 4.585 4.340 -0.003 0.000 0.278 219 L C -0.210 176.757 176.870 0.162 0.000 1.106 219 L CA 0.363 55.274 54.840 0.119 0.000 0.824 219 L CB 0.323 42.471 42.059 0.149 0.000 1.142 219 L HN 0.446 nan 8.230 nan 0.000 0.443 220 K N 5.313 125.806 120.400 0.156 0.000 2.221 220 K HA 0.445 4.764 4.320 -0.003 0.000 0.243 220 K C -1.978 174.782 176.600 0.268 0.000 0.968 220 K CA -1.648 54.737 56.287 0.164 0.000 0.846 220 K CB 1.316 33.870 32.500 0.090 0.000 1.141 220 K HN 0.297 nan 8.250 nan 0.000 0.434 221 P HA -0.173 nan 4.420 nan 0.000 0.216 221 P C 0.295 177.710 177.300 0.191 0.000 1.150 221 P CA 1.265 64.577 63.100 0.354 0.000 0.837 221 P CB 0.232 32.056 31.700 0.207 0.000 0.786 222 D N -0.525 119.948 120.400 0.122 0.000 2.192 222 D HA -0.211 4.427 4.640 -0.003 0.000 0.189 222 D C 1.601 177.945 176.300 0.074 0.000 1.007 222 D CA 1.438 55.489 54.000 0.084 0.000 0.859 222 D CB -0.681 40.158 40.800 0.065 0.000 0.936 222 D HN 0.193 nan 8.370 nan 0.000 0.447 223 D N -0.456 119.988 120.400 0.073 0.000 2.084 223 D HA -0.131 4.507 4.640 -0.003 0.000 0.194 223 D C 2.224 178.534 176.300 0.018 0.000 0.990 223 D CA 0.480 54.505 54.000 0.043 0.000 0.826 223 D CB -0.457 40.368 40.800 0.042 0.000 0.971 223 D HN 0.170 nan 8.370 nan 0.000 0.453 224 L N 1.049 122.261 121.223 -0.018 0.000 2.093 224 L HA -0.049 4.290 4.340 -0.003 0.000 0.208 224 L C 2.232 179.088 176.870 -0.024 0.000 1.085 224 L CA 1.442 56.216 54.840 -0.110 0.000 0.755 224 L CB -0.545 41.273 42.059 -0.401 0.000 0.904 224 L HN -0.053 nan 8.230 nan 0.000 0.435 225 A N -0.889 121.951 122.820 0.032 0.000 1.908 225 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 225 A C 2.168 179.845 177.584 0.155 0.000 1.181 225 A CA 1.698 53.788 52.037 0.088 0.000 0.627 225 A CB -0.554 18.497 19.000 0.085 0.000 0.818 225 A HN 0.489 nan 8.150 nan 0.000 0.445 226 E N -0.065 120.201 120.200 0.110 0.000 2.058 226 E HA -0.170 4.178 4.350 -0.003 0.000 0.194 226 E C 2.354 179.036 176.600 0.137 0.000 0.997 226 E CA 1.382 57.849 56.400 0.110 0.000 0.801 226 E CB -0.646 29.092 29.700 0.063 0.000 0.746 226 E HN 0.580 nan 8.360 nan 0.000 0.450 227 A N 1.142 124.028 122.820 0.111 0.000 1.930 227 A HA -0.039 4.279 4.320 -0.003 0.000 0.217 227 A C 2.379 180.074 177.584 0.185 0.000 1.175 227 A CA 1.917 54.040 52.037 0.143 0.000 0.627 227 A CB -0.454 18.589 19.000 0.072 0.000 0.815 227 A HN 0.262 nan 8.150 nan 0.000 0.443 228 A N -0.122 122.805 122.820 0.178 0.000 1.898 228 A HA 0.217 4.535 4.320 -0.003 0.000 0.216 228 A C 2.483 180.239 177.584 0.287 0.000 1.181 228 A CA 1.868 54.055 52.037 0.250 0.000 0.620 228 A CB -0.939 18.226 19.000 0.275 0.000 0.819 228 A HN 0.990 nan 8.150 nan 0.000 0.442 229 A N -0.991 122.007 122.820 0.296 0.000 1.902 229 A HA -0.027 4.291 4.320 -0.003 0.000 0.217 229 A C 2.034 179.604 177.584 -0.023 0.000 1.181 229 A CA 1.631 53.674 52.037 0.011 0.000 0.623 229 A CB -0.712 18.342 19.000 0.090 0.000 0.818 229 A HN 0.726 nan 8.150 nan 0.000 0.443 230 F N 0.645 120.574 119.950 -0.035 0.000 2.102 230 F HA -0.108 4.419 4.527 0.000 0.000 0.298 230 F C 1.825 177.592 175.800 -0.056 0.000 1.105 230 F CA 1.708 59.680 58.000 -0.047 0.000 1.239 230 F CB -0.406 38.580 39.000 -0.024 0.000 0.991 230 F HN 0.123 nan 8.300 nan 0.000 0.474 231 L N -0.707 120.372 121.223 -0.240 0.000 2.201 231 L HA -0.223 4.115 4.340 -0.003 0.000 0.212 231 L C 2.127 178.816 176.870 -0.302 0.000 1.105 231 L CA 0.816 55.441 54.840 -0.358 0.000 0.775 231 L CB -0.737 41.271 42.059 -0.085 0.000 0.913 231 L HN 0.260 nan 8.230 nan 0.000 0.440 232 C N -0.572 118.589 119.300 -0.233 0.000 2.626 232 C HA 0.092 4.550 4.460 -0.003 0.000 0.266 232 C C 1.710 176.517 174.990 -0.305 0.000 1.317 232 C CA -0.371 58.500 59.018 -0.245 0.000 1.716 232 C CB -1.284 26.301 27.740 -0.257 0.000 1.819 232 C HN 0.514 nan 8.230 nan 0.000 0.578 233 S N 1.338 116.842 115.700 -0.326 0.000 2.672 233 S HA 0.392 4.860 4.470 -0.003 0.000 0.276 233 S C -1.749 172.704 174.600 -0.245 0.000 1.207 233 S CA -0.823 57.215 58.200 -0.269 0.000 1.002 233 S CB 1.056 64.129 63.200 -0.211 0.000 0.998 233 S HN 0.032 nan 8.310 nan 0.000 0.542 234 P HA -0.011 nan 4.420 nan 0.000 0.225 234 P C 0.854 178.075 177.300 -0.132 0.000 1.148 234 P CA 0.889 63.903 63.100 -0.143 0.000 0.779 234 P CB -0.090 31.549 31.700 -0.102 0.000 0.780 235 Q N -0.334 119.391 119.800 -0.124 0.000 2.439 235 Q HA 0.015 4.353 4.340 -0.003 0.000 0.211 235 Q C 1.608 177.505 176.000 -0.173 0.000 0.978 235 Q CA 1.267 57.038 55.803 -0.053 0.000 0.897 235 Q CB -0.910 27.890 28.738 0.104 0.000 0.956 235 Q HN 0.224 nan 8.270 nan 0.000 0.483 236 A N -0.405 122.165 122.820 -0.416 0.000 2.574 236 A HA 0.204 4.522 4.320 -0.003 0.000 0.283 236 A C 1.462 178.895 177.584 -0.253 0.000 1.270 236 A CA 0.210 51.952 52.037 -0.492 0.000 0.945 236 A CB -0.117 18.378 19.000 -0.841 0.000 1.127 236 A HN 0.258 nan 8.150 nan 0.000 0.522 237 S N -0.677 114.922 115.700 -0.170 0.000 2.469 237 S HA -0.081 4.387 4.470 -0.003 0.000 0.238 237 S C 1.296 175.840 174.600 -0.093 0.000 0.998 237 S CA 1.040 59.166 58.200 -0.125 0.000 0.957 237 S CB -0.314 62.829 63.200 -0.096 0.000 0.764 237 S HN 0.353 nan 8.310 nan 0.000 0.514 238 M N 0.898 120.452 119.600 -0.077 0.000 2.404 238 M HA 0.482 4.960 4.480 -0.003 0.000 0.271 238 M C -0.345 175.927 176.300 -0.046 0.000 1.128 238 M CA -0.017 55.253 55.300 -0.050 0.000 0.982 238 M CB -0.291 32.293 32.600 -0.027 0.000 1.445 238 M HN 0.298 nan 8.290 nan 0.000 0.495 239 I N 0.124 120.651 120.570 -0.072 0.000 2.328 239 I HA 0.302 4.471 4.170 -0.003 0.000 0.287 239 I C 0.046 176.125 176.117 -0.063 0.000 1.012 239 I CA -0.209 61.057 61.300 -0.057 0.000 1.195 239 I CB 1.608 39.567 38.000 -0.068 0.000 1.350 239 I HN -0.072 nan 8.210 nan 0.000 0.464 240 T N 3.349 117.879 114.554 -0.041 0.000 2.982 240 T HA 0.560 4.908 4.350 -0.003 0.000 0.321 240 T C 0.361 175.045 174.700 -0.026 0.000 1.229 240 T CA 0.411 62.487 62.100 -0.039 0.000 1.044 240 T CB 1.564 70.407 68.868 -0.042 0.000 1.184 240 T HN 0.923 nan 8.240 nan 0.000 0.477 241 G N 1.503 110.288 108.800 -0.025 0.000 2.175 241 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.244 241 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.244 241 G C 0.277 175.166 174.900 -0.019 0.000 0.982 241 G CA 0.399 45.486 45.100 -0.023 0.000 0.641 241 G HN 1.723 nan 8.290 nan 0.000 0.527 242 V N -1.587 118.319 119.914 -0.013 0.000 2.997 242 V HA 0.922 5.040 4.120 -0.003 0.000 0.311 242 V C 0.384 176.476 176.094 -0.003 0.000 1.066 242 V CA -0.215 62.082 62.300 -0.004 0.000 1.039 242 V CB 1.882 33.709 31.823 0.007 0.000 1.081 242 V HN 1.850 nan 8.190 nan 0.000 0.467 243 A N 4.055 126.875 122.820 0.000 0.000 2.363 243 A HA 0.709 5.027 4.320 -0.003 0.000 0.296 243 A C -0.939 176.649 177.584 0.007 0.000 1.237 243 A CA -0.462 51.576 52.037 0.001 0.000 0.773 243 A CB 0.855 19.853 19.000 -0.004 0.000 1.153 243 A HN 1.247 nan 8.150 nan 0.000 0.473 244 L N 2.638 123.868 121.223 0.012 0.000 2.260 244 L HA 0.450 4.788 4.340 -0.003 0.000 0.289 244 L C -0.805 176.066 176.870 0.003 0.000 1.057 244 L CA -0.212 54.637 54.840 0.016 0.000 0.811 244 L CB 0.717 42.798 42.059 0.036 0.000 1.184 244 L HN 0.558 nan 8.230 nan 0.000 0.429 245 D N 4.545 124.945 120.400 0.001 0.000 2.383 245 D HA 0.205 4.843 4.640 -0.003 0.000 0.252 245 D C -0.528 175.765 176.300 -0.011 0.000 1.166 245 D CA 0.265 54.262 54.000 -0.005 0.000 0.879 245 D CB 1.546 42.346 40.800 0.001 0.000 1.164 245 D HN 0.291 nan 8.370 nan 0.000 0.462 246 V N 3.393 123.293 119.914 -0.024 0.000 2.327 246 V HA 0.173 4.292 4.120 -0.003 0.000 0.272 246 V C -0.015 176.068 176.094 -0.018 0.000 1.019 246 V CA -0.539 61.745 62.300 -0.028 0.000 0.814 246 V CB 1.153 32.943 31.823 -0.055 0.000 1.040 246 V HN 0.570 nan 8.190 nan 0.000 0.440 247 D N 1.961 122.361 120.400 -0.001 0.000 2.523 247 D HA 0.142 4.780 4.640 -0.003 0.000 0.269 247 D C 1.238 177.548 176.300 0.016 0.000 1.374 247 D CA 0.444 54.451 54.000 0.013 0.000 0.820 247 D CB 0.271 41.080 40.800 0.015 0.000 1.211 247 D HN 0.741 nan 8.370 nan 0.000 0.502 248 G N 0.500 109.307 108.800 0.011 0.000 2.203 248 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.263 248 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.263 248 G C 1.317 176.222 174.900 0.008 0.000 1.012 248 G CA 0.962 46.068 45.100 0.010 0.000 0.749 248 G HN 1.493 nan 8.290 nan 0.000 0.512 249 G N -2.168 106.636 108.800 0.007 0.000 2.176 249 G HA2 0.060 4.018 3.960 -0.003 0.000 0.253 249 G HA3 0.060 4.018 3.960 -0.003 0.000 0.253 249 G C 1.510 176.415 174.900 0.009 0.000 0.979 249 G CA 1.602 46.706 45.100 0.006 0.000 0.641 249 G HN 2.010 nan 8.290 nan 0.000 0.530 250 R N 0.312 120.819 120.500 0.013 0.000 2.140 250 R HA -0.005 4.333 4.340 -0.003 0.000 0.250 250 R C 2.515 178.824 176.300 0.014 0.000 1.150 250 R CA 2.898 59.007 56.100 0.015 0.000 0.966 250 R CB -1.436 28.877 30.300 0.022 0.000 0.869 250 R HN 1.008 nan 8.270 nan 0.000 0.445 251 S N -0.222 115.486 115.700 0.013 0.000 2.634 251 S HA 0.310 4.778 4.470 -0.003 0.000 0.221 251 S C 0.692 175.297 174.600 0.009 0.000 0.952 251 S CA -0.311 57.896 58.200 0.012 0.000 0.930 251 S CB -0.386 62.822 63.200 0.013 0.000 0.780 251 S HN 0.507 nan 8.310 nan 0.000 0.498 252 I N 0.000 120.574 120.570 0.007 0.000 2.984 252 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 252 I CA 0.000 61.303 61.300 0.005 0.000 1.566 252 I CB 0.000 38.002 38.000 0.004 0.000 1.214 252 I HN 0.000 nan 8.210 nan 0.000 0.494